CID 153446246

C22H19BN2O8P+ — CID 153446246

IUPAC—
SMILES[B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1
InChIKeyFMOWLGJXERVIJZ-UHFFFAOYSA-N
MW481.19 g/mol
LogP4.34
Rot. Bonds13

About CID 153446246

CID 153446246 (PubChem CID 153446246) has the molecular formula C22H19BN2O8P+ and a molecular weight of 481.19 g/mol.

Molecular Properties

Compound NameCID 153446246
PubChem CID153446246
Molecular FormulaC22H19BN2O8P+
Molecular Weight481.19 g/mol
Exact Mass481.10
IUPAC Name—
SMILES[B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1
InChIKeyFMOWLGJXERVIJZ-UHFFFAOYSA-N
XLogP4.34
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153446246?
The IUPAC name of CID 153446246 (CID 153446246) is not available.
What is the SMILES notation for CID 153446246?
The canonical SMILES for CID 153446246 is [B][P+](C=C)(OCc1cc(OCC#C)ccc1[N+](=O)[O-])OCc1cc(OCC#C)ccc1[N+](=O)[O-].
What is the InChIKey of CID 153446246?
The InChIKey is FMOWLGJXERVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN2O8P/c1-4-11-30-19-7-9-21(24(26)27)17(13-19)15-32-34(23,6-3)33-16-18-14-20(31-12-5-2)8-10-22(18)25(28)29/h1-2,6-10,13-14H,3,11-12,15-16H2/q+1.
What are the key properties of CID 153446246?
CID 153446246 has a molecular weight of 481.19 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446246 is sourced from PubChem (CID 153446246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).